CID 77006

1-ethoxy-4-isothiocyanatobenzene

Structural Information

Molecular Formula
C9H9NOS
SMILES
CCOC1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H3
InChIKey
REEKOMRZYJXXNR-UHFFFAOYSA-N
Compound name
1-ethoxy-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

162
Patents

179.04048 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.047756 134.9
[M+Na]+ 202.029698 143.7
[M-H]- 178.033204 140.4
[M+NH4]+ 197.074303 156.2
[M+K]+ 218.003638 140.8
[M+H-H2O]+ 162.037740 128.7
[M+HCOO]- 224.038681 157.3
[M+CH3COO]- 238.054331 183.3
[M+Na-2H]- 200.015146 139.9
[M]+ 179.03993142 138.4
[M]- 179.04102858 138.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe